4-[[3-(3,4-dimethoxyphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]diazenyl]benzonitrile

C18H15N5O3 — CID 135976654

IUPAC4-[[3-(3,4-dimethoxyphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]diazenyl]benzonitrile
SMILESCOc1ccc(-c2[nH][nH]c(=O)c2/N=N/c2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C18H15N5O3/c1-25-14-8-5-12(9-15(14)26-2)16-17(18(24)23-21-16)22-20-13-6-3-11(10-19)4-7-13/h3-9H,1-2H3,(H2,21,23,24)/b22-20+
InChIKeyNLBPMSJOVLLZBN-LSDHQDQOSA-N
MW349.35 g/mol
LogP3.67
Rot. Bonds5

About 4-[[3-(3,4-dimethoxyphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]diazenyl]benzonitrile

4-[[3-(3,4-dimethoxyphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]diazenyl]benzonitrile (PubChem CID 135976654) has the molecular formula C18H15N5O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is 4-[[3-(3,4-dimethoxyphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]diazenyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-(3,4-dimethoxyphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]diazenyl]benzonitrile
PubChem CID135976654
Molecular FormulaC18H15N5O3
Molecular Weight349.35 g/mol
Exact Mass349.12
IUPAC Name4-[[3-(3,4-dimethoxyphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]diazenyl]benzonitrile
SMILESCOc1ccc(-c2[nH][nH]c(=O)c2/N=N/c2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C18H15N5O3/c1-25-14-8-5-12(9-15(14)26-2)16-17(18(24)23-21-16)22-20-13-6-3-11(10-19)4-7-13/h3-9H,1-2H3,(H2,21,23,24)/b22-20+
InChIKeyNLBPMSJOVLLZBN-LSDHQDQOSA-N
XLogP3.67
TPSA115.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3,4-dimethoxyphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]diazenyl]benzonitrile?
The IUPAC name of 4-[[3-(3,4-dimethoxyphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]diazenyl]benzonitrile (CID 135976654) is 4-[[3-(3,4-dimethoxyphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]diazenyl]benzonitrile.
What is the SMILES notation for 4-[[3-(3,4-dimethoxyphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]diazenyl]benzonitrile?
The canonical SMILES for 4-[[3-(3,4-dimethoxyphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]diazenyl]benzonitrile is COc1ccc(-c2[nH][nH]c(=O)c2/N=N/c2ccc(C#N)cc2)cc1OC.
What is the InChIKey of 4-[[3-(3,4-dimethoxyphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]diazenyl]benzonitrile?
The InChIKey is NLBPMSJOVLLZBN-LSDHQDQOSA-N. The full InChI is InChI=1S/C18H15N5O3/c1-25-14-8-5-12(9-15(14)26-2)16-17(18(24)23-21-16)22-20-13-6-3-11(10-19)4-7-13/h3-9H,1-2H3,(H2,21,23,24)/b22-20+.
What are the key properties of 4-[[3-(3,4-dimethoxyphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]diazenyl]benzonitrile?
4-[[3-(3,4-dimethoxyphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]diazenyl]benzonitrile has a molecular weight of 349.35 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3,4-dimethoxyphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]diazenyl]benzonitrile is sourced from PubChem (CID 135976654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).